WebMO Job Sumary

Route

#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity

Stoichiometry

CH₅N₂O(1+)

Symmetry

CS

Basis

6-31G(d)

RB3LYP Energy

-225.588544644 Hartree

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	10.4645007	0.34905817077
b	8.8813072	0.29624852003
c	4.9362639	0.16465604015

Dipole Moment

6.0198 Debye

Partial Charges

Atom	Symbol	Charge
1	N	-0.805894
2	C	0.703107
3	N	-0.703907
4	H	0.425269
5	H	0.393281
6	O	-0.338109
7	H	0.450411
8	H	0.437921
9	H	0.437921

Molecular Orbitals

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.36250 Hartree
2	-	2	-14.67484 Hartree
3	-	2	-14.59110 Hartree
4	-	2	-10.56484 Hartree
5	-	2	-1.29624 Hartree
6	-	2	-1.20044 Hartree
7	-	2	-1.14363 Hartree
8	-	2	-0.85409 Hartree
9	-	2	-0.80061 Hartree
10	-	2	-0.79949 Hartree
11	-	2	-0.78610 Hartree
12	-	2	-0.70942 Hartree
13	-	2	-0.65020 Hartree
14	-	2	-0.63809 Hartree
15	-	2	-0.51335 Hartree
16	-	2	-0.49974 Hartree
17	-	0	-0.19440 Hartree
18	-	0	-0.18136 Hartree
19	-	0	-0.13145 Hartree
20	-	0	-0.10335 Hartree
21	-	0	-0.10025 Hartree
22	-	0	-0.09995 Hartree
23	-	0	-0.03016 Hartree
24	-	0	0.07197 Hartree
25	-	0	0.16589 Hartree
26	-	0	0.30155 Hartree
27	-	0	0.32342 Hartree
28	-	0	0.39696 Hartree
29	-	0	0.43015 Hartree
30	-	0	0.47227 Hartree
31	-	0	0.47680 Hartree
32	-	0	0.48397 Hartree
33	-	0	0.53760 Hartree
34	-	0	0.56430 Hartree
35	-	0	0.60012 Hartree
36	-	0	0.60882 Hartree
37	-	0	0.64195 Hartree
38	-	0	0.66448 Hartree
39	-	0	0.66582 Hartree
40	-	0	0.73613 Hartree
41	-	0	0.82115 Hartree
42	-	0	0.85586 Hartree
43	-	0	1.01136 Hartree
44	-	0	1.07648 Hartree
45	-	0	1.13230 Hartree
46	-	0	1.16948 Hartree
47	-	0	1.17884 Hartree
48	-	0	1.40772 Hartree
49	-	0	1.43278 Hartree
50	-	0	1.47064 Hartree
51	-	0	1.54178 Hartree
52	-	0	1.55329 Hartree
53	-	0	1.66299 Hartree
54	-	0	1.71226 Hartree
55	-	0	1.76646 Hartree
56	-	0	1.91845 Hartree
57	-	0	1.98339 Hartree
58	-	0	1.99849 Hartree
59	-	0	2.08972 Hartree
60	-	0	2.14458 Hartree
61	-	0	2.20757 Hartree
62	-	0	2.39217 Hartree
63	-	0	2.47006 Hartree
64	-	0	2.61834 Hartree
65	-	0	2.73711 Hartree
66	-	0	2.84615 Hartree
67	-	0	3.49939 Hartree
68	-	0	3.59815 Hartree
69	-	0	3.84486 Hartree
70	-	0	4.14474 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.88987
2	C	0.82911
3	N	-0.83955
4	H	0.47743
5	H	0.44742
6	O	-0.48127
7	H	0.49577
8	H	0.48048
9	H	0.48048

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999671238	-14.534636629 Hartree
2	N1 Val(2s)	1.450997216	-0.930642283 Hartree
3	N1 Ryd(3s)	0.001043379	1.224361498 Hartree
4	N1 Ryd(4s)	0.000012242	3.464811288 Hartree
5	N1 Val(2p)	1.496946874	-0.551334197 Hartree
6	N1 Ryd(3p)	0.001728439	0.574257656 Hartree
7	N1 Val(2p)	1.448445619	-0.544123905 Hartree
8	N1 Ryd(3p)	0.001645424	0.539638184 Hartree
9	N1 Val(2p)	1.484441957	-0.546321280 Hartree
10	N1 Ryd(3p)	0.000153671	0.565117239 Hartree
11	N1 Ryd(3d)	0.000528674	1.685190902 Hartree
12	N1 Ryd(3d)	0.000328769	1.473417211 Hartree
13	N1 Ryd(3d)	0.001699902	1.844186551 Hartree
14	N1 Ryd(3d)	0.001268119	1.855308891 Hartree
15	N1 Ryd(3d)	0.000954903	1.838785534 Hartree
16	C2 Cor(1s)	1.999437816	-10.452315569 Hartree
17	C2 Val(2s)	0.730126336	-0.381052404 Hartree
18	C2 Ryd(3s)	0.003102357	1.545021578 Hartree
19	C2 Ryd(4s)	0.000223371	2.494920999 Hartree
20	C2 Val(2p)	0.815784235	-0.223443894 Hartree
21	C2 Ryd(3p)	0.013682728	0.427055243 Hartree
22	C2 Val(2p)	0.730026604	-0.257661388 Hartree
23	C2 Ryd(3p)	0.012701912	0.495227216 Hartree
24	C2 Val(2p)	0.853007325	-0.360198379 Hartree
25	C2 Ryd(3p)	0.001927855	0.349319497 Hartree
26	C2 Ryd(3d)	0.001799276	2.246414233 Hartree
27	C2 Ryd(3d)	0.003179040	1.862236344 Hartree
28	C2 Ryd(3d)	0.001125360	1.761864258 Hartree
29	C2 Ryd(3d)	0.004280069	2.314475101 Hartree
30	C2 Ryd(3d)	0.000482585	2.054426099 Hartree
31	N3 Cor(1s)	1.999404868	-14.440319705 Hartree
32	N3 Val(2s)	1.341541017	-0.793603607 Hartree
33	N3 Ryd(3s)	0.000762594	1.151032876 Hartree
34	N3 Ryd(4s)	0.000046699	3.556283982 Hartree
35	N3 Val(2p)	1.330935997	-0.465144336 Hartree
36	N3 Ryd(3p)	0.002217400	0.655852296 Hartree
37	N3 Val(2p)	1.461358423	-0.462735351 Hartree
38	N3 Ryd(3p)	0.000820498	1.010782906 Hartree
39	N3 Val(2p)	1.695111433	-0.478739600 Hartree
40	N3 Ryd(3p)	0.002348088	0.512491455 Hartree
41	N3 Ryd(3d)	0.000892226	2.074243699 Hartree
42	N3 Ryd(3d)	0.000784221	1.631989556 Hartree
43	N3 Ryd(3d)	0.000033244	1.414247533 Hartree
44	N3 Ryd(3d)	0.001645164	2.080852233 Hartree
45	N3 Ryd(3d)	0.001644290	1.914384199 Hartree
46	H4 Val(1s)	0.521899265	-0.035263765 Hartree
47	H4 Ryd(2s)	0.000671800	0.396819658 Hartree
48	H5 Val(1s)	0.551979503	-0.069153544 Hartree
49	H5 Ryd(2s)	0.000603791	0.360581197 Hartree
50	O6 Cor(1s)	1.999782961	-19.084523192 Hartree
51	O6 Val(2s)	1.695013600	-1.105159326 Hartree
52	O6 Ryd(3s)	0.000628241	1.811608870 Hartree
53	O6 Ryd(4s)	0.000047652	3.506061226 Hartree
54	O6 Val(2p)	1.678438513	-0.490637192 Hartree
55	O6 Ryd(3p)	0.000807430	1.028542611 Hartree
56	O6 Val(2p)	1.645759269	-0.495324409 Hartree
57	O6 Ryd(3p)	0.000800413	1.006718336 Hartree
58	O6 Val(2p)	1.442172120	-0.452938608 Hartree
59	O6 Ryd(3p)	0.000987959	0.825114869 Hartree
60	O6 Ryd(3d)	0.005045474	2.221456435 Hartree
61	O6 Ryd(3d)	0.001921783	1.691394163 Hartree
62	O6 Ryd(3d)	0.003197708	1.708889654 Hartree
63	O6 Ryd(3d)	0.005090831	1.927256230 Hartree
64	O6 Ryd(3d)	0.001576395	1.831117439 Hartree
65	H7 Val(1s)	0.502958951	-0.097947524 Hartree
66	H7 Ryd(2s)	0.001269786	0.368799269 Hartree
67	H8 Val(1s)	0.518917243	-0.114584294 Hartree
68	H8 Ryd(2s)	0.000606306	0.341512939 Hartree
69	H9 Val(1s)	0.518917243	-0.114584294 Hartree
70	H9 Ryd(2s)	0.000606306	0.341512939 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(C2) 1s(25.82%)p2.87(74.15%)d0.00(0.03%)	1.435763367	-0.636921893 Hartree
2	BD(1)C2(N1) 2s(22.82%)p3.37(77.01%)d0.01(0.17%)	0.762606719	-0.363048072 Hartree
3	BD(1)N1(H7) 1s(24.29%)p3.11(75.63%)d0.00(0.08%)	1.494670851	-0.639210496 Hartree
4	BD(1)H7(N1) 7s(100.00%)	0.502956192	-0.096429842 Hartree
5	BD(1)N1(H8) 1s(24.93%)p3.01(74.98%)d0.00(0.09%)	1.478156565	-0.643367273 Hartree
6	BD(1)H8(N1) 8s(100.00%)	0.518915698	-0.113476203 Hartree
7	BD(1)N1(H9) 1s(24.93%)p3.01(74.98%)d0.00(0.09%)	1.478156565	-0.643367273 Hartree
8	BD(1)H9(N1) 9s(100.00%)	0.518915698	-0.113476203 Hartree
9	BD(1)C2(N3) 2s(39.39%)p1.54(60.49%)d0.00(0.11%)	0.815593616	-0.275399921 Hartree
10	BD(1)N3(C2) 3s(37.45%)p1.67(62.43%)d0.00(0.12%)	1.233439397	-0.552198357 Hartree
11	BD(1)C2(O6) 2s(37.64%)p1.65(62.22%)d0.00(0.14%)	0.700533499	-0.183665206 Hartree
12	BD(1)O6(C2) 6s(41.68%)p1.39(57.92%)d0.01(0.40%)	1.307115654	-0.727618826 Hartree
13	BD(2)C2(O6) 2s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.852738411	-0.356305016 Hartree
14	BD(2)O6(C2) 6s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.447219310	-0.453913515 Hartree
15	BD(1)N3(H4) 3s(30.66%)p2.26(69.26%)d0.00(0.08%)	1.463330976	-0.573802130 Hartree
16	BD(1)H4(N3) 4s(100.00%)	0.521895514	-0.033495786 Hartree
17	BD(1)N3(H5) 3s(31.74%)p2.15(68.17%)d0.00(0.09%)	1.442929816	-0.581543819 Hartree
18	BD(1)H5(N3) 5s(100.00%)	0.551976409	-0.067631520 Hartree
19	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999670801	-14.534701094 Hartree
20	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999440046	-10.452615248 Hartree
21	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999406706	-14.441033422 Hartree
22	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999780934	-19.086052287 Hartree
23	LP(1)N3 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.696639744	-0.479336480 Hartree
24	LP(1)O6 s(58.20%)p0.72(41.74%)d0.00(0.07%)	1.973409836	-0.893271195 Hartree
25	LP(2)O6 s(0.10%)p99.99(99.61%)d2.82(0.29%)	1.751012619	-0.466652857 Hartree
26	RY*(1)N1 s(27.74%)p2.51(69.61%)d0.10(2.65%)	0.002272034	0.754379013 Hartree
27	RY*(2)N1 s(3.43%)p21.80(74.70%)d6.38(21.88%)	0.000799007	0.867341165 Hartree
28	RY*(3)N1 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000249322	1.665726738 Hartree
29	RY*(4)N1 s(17.87%)p1.88(33.58%)d2.72(48.55%)	0.000057493	1.179952489 Hartree
30	RY*(5)N1 s(0.00%)p1.00(20.41%)d3.90(79.59%)	0.000039717	1.298168936 Hartree
31	RY*(6)N1 s(64.58%)p0.19(12.44%)d0.36(22.98%)	0.000021650	2.171847332 Hartree
32	RY*(7)N1 s(0.00%)p1.00(79.48%)d0.26(20.52%)	0.000000000	0.913757250 Hartree
33	RY*(8)N1 s(72.67%)p0.05(3.97%)d0.32(23.36%)	0.000000093	2.540590394 Hartree
34	RY*(9)N1 s(13.71%)p0.39(5.36%)d5.90(80.93%)	0.000005604	1.831983925 Hartree
35	RY*(10)N1 s(0.03%)p18.39(0.48%)d99.99(99.49%)	0.000003357	1.831837447 Hartree
36	RY*(1)C2 s(8.09%)p10.99(88.89%)d0.37(3.02%)	0.019675417	0.522456194 Hartree
37	RY*(2)C2 s(4.57%)p12.59(57.58%)d8.28(37.85%)	0.010455303	1.186855383 Hartree
38	RY*(3)C2 s(0.00%)p1.00(2.06%)d47.48(97.94%)	0.005158028	1.927730454 Hartree
39	RY*(4)C2 s(0.18%)p99.99(36.52%)d99.99(63.31%)	0.002133058	1.669386421 Hartree
40	RY*(5)C2 s(0.00%)p1.00(86.28%)d0.16(13.72%)	0.001343142	0.528539261 Hartree
41	RY*(6)C2 s(32.37%)p0.13(4.13%)d1.96(63.50%)	0.000867463	2.037467074 Hartree
42	RY*(7)C2 s(97.27%)p0.01(0.59%)d0.02(2.14%)	0.000184399	1.729789894 Hartree
43	RY*(8)C2 s(57.17%)p0.22(12.33%)d0.53(30.50%)	0.000146830	2.245725038 Hartree
44	RY*(9)C2 s(0.50%)p0.48(0.24%)d99.99(99.26%)	0.000010940	2.146115658 Hartree
45	RY*(10)C2 s(0.00%)p1.00(11.92%)d7.39(88.08%)	0.000000000	1.513257021 Hartree
46	RY*(1)N3 s(0.00%)p1.00(95.24%)d0.05(4.76%)	0.001625414	0.534827891 Hartree
47	RY*(2)N3 s(53.59%)p0.74(39.39%)d0.13(7.02%)	0.001123261	1.192550723 Hartree
48	RY*(3)N3 s(17.41%)p3.68(64.04%)d1.07(18.56%)	0.000796285	1.412571678 Hartree
49	RY*(4)N3 s(14.35%)p5.42(77.81%)d0.55(7.84%)	0.000163442	0.684280943 Hartree
50	RY*(5)N3 s(9.80%)p1.18(11.53%)d8.03(78.67%)	0.000038072	1.764601097 Hartree
51	RY*(6)N3 s(8.80%)p0.31(2.74%)d10.05(88.45%)	0.000017102	1.965341306 Hartree
52	RY*(7)N3 s(0.00%)p1.00(4.06%)d23.64(95.94%)	0.000010602	1.615957635 Hartree
53	RY*(8)N3 s(2.71%)p0.47(1.28%)d35.41(96.01%)	0.000019665	2.008581954 Hartree
54	RY*(9)N3 s(93.49%)p0.04(3.35%)d0.03(3.16%)	0.000004454	3.402279220 Hartree
55	RY*(10)N3 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000001228	1.408539897 Hartree
56	RY*(1)H4 s(100.00%)	0.000675551	0.395051678 Hartree
57	RY*(1)H5 s(100.00%)	0.000606884	0.359059174 Hartree
58	RY*(1)O6 s(0.36%)p99.99(98.50%)d3.16(1.14%)	0.001209837	1.022199338 Hartree
59	RY*(2)O6 s(0.00%)p1.00(98.76%)d0.01(1.24%)	0.001055887	0.827864492 Hartree
60	RY*(3)O6 s(35.96%)p1.46(52.65%)d0.32(11.40%)	0.000321142	1.616504324 Hartree
61	RY*(4)O6 s(64.99%)p0.50(32.32%)d0.04(2.69%)	0.000093018	1.531901390 Hartree
62	RY*(5)O6 s(13.25%)p0.23(3.11%)d6.31(83.64%)	0.000027365	2.707835364 Hartree
63	RY*(6)O6 s(6.71%)p0.77(5.17%)d13.12(88.11%)	0.000017709	1.900157319 Hartree
64	RY*(7)O6 s(0.00%)p1.00(1.11%)d89.26(98.89%)	0.000001098	1.696963427 Hartree
65	RY*(8)O6 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000003274	1.701545674 Hartree
66	RY*(9)O6 s(78.52%)p0.11(8.94%)d0.16(12.53%)	0.000002008	2.923733273 Hartree
67	RY*(10)O6 s(0.22%)p0.19(0.04%)d99.99(99.73%)	0.000000658	1.628381185 Hartree
68	RY*(1)H7 s(100.00%)	0.001272545	0.367281588 Hartree
69	RY*(1)H8 s(100.00%)	0.000607851	0.340404848 Hartree
70	RY*(1)H9 s(100.00%)	0.000607851	0.340404848 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-C2	71, 72	1.991322548	-0.922332556 Hartree
2	BD(1)N1-H7	73, 74	1.994501965	-0.919154495 Hartree
3	BD(1)N1-H8	75, 76	1.992618941	-0.932181831 Hartree
4	BD(1)N1-H9	77, 78	1.992618941	-0.932181831 Hartree
5	BD(1)C2-N3	79, 80	1.993634422	-1.104157512 Hartree
6	BD(1)C2-O6	81, 82	1.996031079	-1.337144272 Hartree
7	BD(2)C2-O6	83, 84	1.993484096	-0.604152332 Hartree
8	BD(1)N3-H4	85, 86	1.979210596	-0.875448144 Hartree
9	BD(1)N3-H5	87, 88	1.987475253	-0.899418216 Hartree
10	CR(1)N1	89	1.999670801	-14.534701094 Hartree
11	CR(1)C2	90	1.999440046	-10.452615248 Hartree
12	CR(1)N3	91	1.999406706	-14.441033422 Hartree
13	CR(1)O6	92	1.999780934	-19.086052287 Hartree
14	LP(1)N3	93	1.696639744	-0.479336480 Hartree
15	LP(1)O6	94	1.973409836	-0.893271195 Hartree
16	LP(2)O6	95	1.751012619	-0.466652857 Hartree
17	RY*(1)N1	96	0.002272034	0.754379013 Hartree
18	RY*(2)N1	97	0.000799007	0.867341165 Hartree
19	RY*(3)N1	98	0.000249322	1.665726738 Hartree
20	RY*(4)N1	99	0.000057493	1.179952489 Hartree
21	RY*(5)N1	100	0.000039717	1.298168936 Hartree
22	RY*(6)N1	101	0.000021650	2.171847332 Hartree
23	RY*(7)N1	102	0.000000000	0.913757250 Hartree
24	RY*(8)N1	103	0.000000093	2.540590394 Hartree
25	RY*(9)N1	104	0.000005604	1.831983925 Hartree
26	RY*(10)N1	105	0.000003357	1.831837447 Hartree
27	RY*(1)C2	106	0.019675417	0.522456194 Hartree
28	RY*(2)C2	107	0.010455303	1.186855383 Hartree
29	RY*(3)C2	108	0.005158028	1.927730454 Hartree
30	RY*(4)C2	109	0.002133058	1.669386421 Hartree
31	RY*(5)C2	110	0.001343142	0.528539261 Hartree
32	RY*(6)C2	111	0.000867463	2.037467074 Hartree
33	RY*(7)C2	112	0.000184399	1.729789894 Hartree
34	RY*(8)C2	113	0.000146830	2.245725038 Hartree
35	RY*(9)C2	114	0.000010940	2.146115658 Hartree
36	RY*(10)C2	115	0.000000000	1.513257021 Hartree
37	RY*(1)N3	116	0.001625414	0.534827891 Hartree
38	RY*(2)N3	117	0.001123261	1.192550723 Hartree
39	RY*(3)N3	118	0.000796285	1.412571678 Hartree
40	RY*(4)N3	119	0.000163442	0.684280943 Hartree
41	RY*(5)N3	120	0.000038072	1.764601097 Hartree
42	RY*(6)N3	121	0.000017102	1.965341306 Hartree
43	RY*(7)N3	122	0.000010602	1.615957635 Hartree
44	RY*(8)N3	123	0.000019665	2.008581954 Hartree
45	RY*(9)N3	124	0.000004454	3.402279220 Hartree
46	RY*(10)N3	125	0.000001228	1.408539897 Hartree
47	RY*(1)H4	126	0.000675551	0.395051678 Hartree
48	RY*(1)H5	127	0.000606884	0.359059174 Hartree
49	RY*(1)O6	128	0.001209837	1.022199338 Hartree
50	RY*(2)O6	129	0.001055887	0.827864492 Hartree
51	RY*(3)O6	130	0.000321142	1.616504324 Hartree
52	RY*(4)O6	131	0.000093018	1.531901390 Hartree
53	RY*(5)O6	132	0.000027365	2.707835364 Hartree
54	RY*(6)O6	133	0.000017709	1.900157319 Hartree
55	RY*(7)O6	134	0.000001098	1.696963427 Hartree
56	RY*(8)O6	135	0.000003274	1.701545674 Hartree
57	RY*(9)O6	136	0.000002008	2.923733273 Hartree
58	RY*(10)O6	137	0.000000658	1.628381185 Hartree
59	RY*(1)H7	138	0.001272545	0.367281588 Hartree
60	RY*(1)H8	139	0.000607851	0.340404848 Hartree
61	RY*(1)H9	140	0.000607851	0.340404848 Hartree
62	BD*(1)N1-C2		0.207047536	-0.077637409 Hartree
63	BD*(1)N1-H7		0.003125077	0.183514157 Hartree
64	BD*(1)N1-H8		0.004453322	0.175338355 Hartree
65	BD*(1)N1-H9		0.004453322	0.175338355 Hartree
66	BD*(1)C2-N3		0.055398590	0.276559234 Hartree
67	BD*(1)C2-O6		0.011618073	0.425860241 Hartree
68	BD*(2)C2-O6		0.306473625	-0.206066199 Hartree
69	BD*(1)N3-H4		0.006015893	0.268150228 Hartree
70	BD*(1)N3-H5		0.007430972	0.250242876 Hartree

Quote

ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET

Server

chem344 (476564)

CPU time

8.6 sec

WebMO Job Summary

121604: CH5ON2(+1) NH protonated, Natural Bond Orbitals - Gaussian

Calculated Quantities